Identification

PhytoHub ID
PHUB001132
Name
4-Ethylbenzoic acid
Systematic Name
4-Ethylbenzoic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
150.177
Monoisotopic Mass
150.068079562
Chemical Formula
C9H10O2
IUPAC Name
4-ethylbenzoic acid
InChI Key
ZQVKTHRQIXSMGY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
SMILES
CCC1=CC=C(C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.32e-01 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
2.77
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
42.9564
Polarizability
16.132197001728564
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.249424669368699
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Quercetin 4-Ethylbenzoic acidhumanplasma, urineNot AvailableNot AvailableNot AvailableC9H10O2150.068079562 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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